N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide

C23H32N2O4 — CID 171908227

IUPACN-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide
SMILESO=C(N[C@]1(c2ccccc2)CCN(CCC2OCCCO2)C[C@H]1O)C1CC=CC1
InChIInChI=1S/C23H32N2O4/c26-20-17-25(13-11-21-28-15-6-16-29-21)14-12-23(20,19-9-2-1-3-10-19)24-22(27)18-7-4-5-8-18/h1-5,9-10,18,20-21,26H,6-8,11-17H2,(H,24,27)/t20-,23+/m1/s1
InChIKeyMOLPVPMNQSSPOS-OFNKIYASSA-N
MW400.52 g/mol
LogP2.18
Rot. Bonds6

About N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide

N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide (PubChem CID 171908227) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide
PubChem CID171908227
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide
SMILESO=C(N[C@]1(c2ccccc2)CCN(CCC2OCCCO2)C[C@H]1O)C1CC=CC1
InChIInChI=1S/C23H32N2O4/c26-20-17-25(13-11-21-28-15-6-16-29-21)14-12-23(20,19-9-2-1-3-10-19)24-22(27)18-7-4-5-8-18/h1-5,9-10,18,20-21,26H,6-8,11-17H2,(H,24,27)/t20-,23+/m1/s1
InChIKeyMOLPVPMNQSSPOS-OFNKIYASSA-N
XLogP2.18
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide (CID 171908227) is N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide is O=C(N[C@]1(c2ccccc2)CCN(CCC2OCCCO2)C[C@H]1O)C1CC=CC1.
What is the InChIKey of N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide?
The InChIKey is MOLPVPMNQSSPOS-OFNKIYASSA-N. The full InChI is InChI=1S/C23H32N2O4/c26-20-17-25(13-11-21-28-15-6-16-29-21)14-12-23(20,19-9-2-1-3-10-19)24-22(27)18-7-4-5-8-18/h1-5,9-10,18,20-21,26H,6-8,11-17H2,(H,24,27)/t20-,23+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide?
N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 171908227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).